2-[[[1-(2-hydroxyethyl)-2-propan-2-ylbenzimidazol-5-yl]amino]methylidene]propanedinitrile

C16H17N5O — CID 168544304

IUPAC2-[[[1-(2-hydroxyethyl)-2-propan-2-ylbenzimidazol-5-yl]amino]methylidene]propanedinitrile
SMILESCC(C)c1nc2cc(NC=C(C#N)C#N)ccc2n1CCO
InChIInChI=1S/C16H17N5O/c1-11(2)16-20-14-7-13(19-10-12(8-17)9-18)3-4-15(14)21(16)5-6-22/h3-4,7,10-11,19,22H,5-6H2,1-2H3
InChIKeyKEUUMFSTNHDGEM-UHFFFAOYSA-N
MW295.35 g/mol
LogP2.49
Rot. Bonds5

About 2-[[[1-(2-hydroxyethyl)-2-propan-2-ylbenzimidazol-5-yl]amino]methylidene]propanedinitrile

2-[[[1-(2-hydroxyethyl)-2-propan-2-ylbenzimidazol-5-yl]amino]methylidene]propanedinitrile (PubChem CID 168544304) has the molecular formula C16H17N5O and a molecular weight of 295.35 g/mol. Its IUPAC name is 2-[[[1-(2-hydroxyethyl)-2-propan-2-ylbenzimidazol-5-yl]amino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[[1-(2-hydroxyethyl)-2-propan-2-ylbenzimidazol-5-yl]amino]methylidene]propanedinitrile
PubChem CID168544304
Molecular FormulaC16H17N5O
Molecular Weight295.35 g/mol
Exact Mass295.14
IUPAC Name2-[[[1-(2-hydroxyethyl)-2-propan-2-ylbenzimidazol-5-yl]amino]methylidene]propanedinitrile
SMILESCC(C)c1nc2cc(NC=C(C#N)C#N)ccc2n1CCO
InChIInChI=1S/C16H17N5O/c1-11(2)16-20-14-7-13(19-10-12(8-17)9-18)3-4-15(14)21(16)5-6-22/h3-4,7,10-11,19,22H,5-6H2,1-2H3
InChIKeyKEUUMFSTNHDGEM-UHFFFAOYSA-N
XLogP2.49
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-[[[1-(2-hydroxyethyl)-2-propan-2-ylbenzimidazol-5-yl]amino]methylidene]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-hydroxy-3-propan-2-ylanilino)methylidene]propanedinitrile
CID 168545003
2-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)ethanol
CID 82149428
1-ethyl-2-propan-2-ylbenzimidazole-5-carbonitrile
CID 65040248
2-[2-[1-(dimethylamino)-2-methylpropyl]-5-fluorobenzimidazol-1-yl]ethanol
CID 82311768
2-propan-2-yl-1-propylbenzimidazol-5-amine
CID 43830820
2-[5-fluoro-2-[1-[2-hydroxyethyl(methyl)amino]ethyl]benzimidazol-1-yl]ethanol
CID 82311721
2-(1-hydroxyethyl)-1-(2-hydroxyethyl)benzimidazole-5-carboxylic acid
CID 46308149
2-[[(3-methyl-4-oxoquinazolin-7-yl)amino]methylidene]propanedinitrile
CID 167938945
N-[2-(5-amino-2-propan-2-ylbenzimidazol-1-yl)ethyl]acetamide
CID 62507368
3-(5,6-dimethyl-2-propan-2-ylbenzimidazol-1-yl)propanenitrile
CID 82145106
3-(5,6-difluoro-2-propan-2-ylbenzimidazol-1-yl)propan-1-ol
CID 82149646
2-[[(1-methoxyisoquinolin-7-yl)amino]methylidene]propanedinitrile
CID 168543664

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-(2-hydroxyethyl)-2-propan-2-ylbenzimidazol-5-yl]amino]methylidene]propanedinitrile?
The IUPAC name of 2-[[[1-(2-hydroxyethyl)-2-propan-2-ylbenzimidazol-5-yl]amino]methylidene]propanedinitrile (CID 168544304) is 2-[[[1-(2-hydroxyethyl)-2-propan-2-ylbenzimidazol-5-yl]amino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[[1-(2-hydroxyethyl)-2-propan-2-ylbenzimidazol-5-yl]amino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[[1-(2-hydroxyethyl)-2-propan-2-ylbenzimidazol-5-yl]amino]methylidene]propanedinitrile is CC(C)c1nc2cc(NC=C(C#N)C#N)ccc2n1CCO.
What is the InChIKey of 2-[[[1-(2-hydroxyethyl)-2-propan-2-ylbenzimidazol-5-yl]amino]methylidene]propanedinitrile?
The InChIKey is KEUUMFSTNHDGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O/c1-11(2)16-20-14-7-13(19-10-12(8-17)9-18)3-4-15(14)21(16)5-6-22/h3-4,7,10-11,19,22H,5-6H2,1-2H3.
What are the key properties of 2-[[[1-(2-hydroxyethyl)-2-propan-2-ylbenzimidazol-5-yl]amino]methylidene]propanedinitrile?
2-[[[1-(2-hydroxyethyl)-2-propan-2-ylbenzimidazol-5-yl]amino]methylidene]propanedinitrile has a molecular weight of 295.35 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-(2-hydroxyethyl)-2-propan-2-ylbenzimidazol-5-yl]amino]methylidene]propanedinitrile is sourced from PubChem (CID 168544304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).